2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl- NIST 06161302513D 1 1.00000 -647.31556 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 -6.4668 -1.0420 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 -0.8912 0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8958 -2.4044 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5984 0.0459 -1.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8331 -2.3183 -2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6075 -3.1258 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5700 -3.2334 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4700 -3.2704 -2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8700 -1.1060 -2.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 0.1042 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4179 1.1225 -3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -3.4548 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8835 -2.6415 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 0.9353 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9599 -4.0455 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -2.5008 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7487 -4.2370 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8591 -3.3193 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4371 -1.0748 -3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 -3.8936 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -2.5661 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 -4.1834 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2907 -3.2749 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7328 -1.6421 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6409 -2.5780 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 6 1 0 3 7 1 0 5 8 2 0 6 12 1 0 7 13 1 0 10 11 2 0 1 3 1 0 3 5 1 0 5 9 1 0 9 10 1 0 10 4 1 0 1 4 1 0 4 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 9 19 1 0 12 20 1 0 12 21 1 0 12 22 1 0 13 23 1 0 13 24 1 0 13 25 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2013-06-16 > 57-44-3 > 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl- Barbituric acid, 5,5-diethyl- 5,5-Diethyl-2,4,6(1H,3H,5H)-pyrimidinetrione 5,5-Diethylbarbituric acid > B3LYP/6-31G* > 1.0797 debye > -647.315559158 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.9126 1.0057 89.8831 0.0526 104.2992 0.0829 123.9745 0.2113 136.9297 5.8447 173.8718 0.6767 187.2637 1.0974 216.6324 0.4756 225.3242 1.0474 276.8183 0.8815 309.5021 2.4089 340.2372 4.2480 383.0756 28.8580 387.1673 9.6456 448.7047 7.1528 480.1580 17.1313 500.9790 11.5502 610.0503 2.8789 649.7091 7.0099 666.0549 3.1311 688.5194 71.4986 731.6985 27.9637 745.7889 13.4300 747.8431 4.3334 751.8497 117.8900 781.8190 3.3702 803.9278 4.7571 947.6427 3.0516 955.2102 2.9053 963.4945 4.4371 1026.3752 4.4214 1041.3063 7.5156 1065.6665 0.1984 1104.8441 4.8222 1120.3227 11.4394 1179.5064 12.1952 1197.9062 36.8231 1237.5702 44.1546 1318.5033 68.0544 1344.0888 153.4096 1360.8932 56.9384 1380.9259 12.1490 1393.9258 26.2252 1400.8000 10.6750 1431.9572 238.4942 1441.1998 4.0204 1448.6847 29.9023 1450.0917 62.8969 1503.8622 16.4957 1521.9912 3.3053 1528.9946 4.0076 1533.4462 3.7276 1536.6094 7.5944 1540.0675 6.5807 1790.1737 334.4110 1822.9030 364.5420 1851.7819 434.5643 3044.9250 20.5961 3055.6673 18.3126 3066.1749 19.1361 3086.4815 12.0024 3095.6655 7.4937 3118.6459 7.6763 3124.6958 27.9816 3128.8927 22.7484 3143.9957 23.5340 3152.4430 16.2625 3593.5962 90.5829 3595.1165 43.8284 > 1.02867 GHz 0.70356 GHz 0.61703 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$